N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

C22H26FN7O2 — CID 139008973

IUPACN-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCn1ncc2c(N3CCN(C(=O)NC4CC(C)(C)Oc5cc(F)ccc54)CC3)ncnc21
InChIInChI=1S/C22H26FN7O2/c1-22(2)11-17(15-5-4-14(23)10-18(15)32-22)27-21(31)30-8-6-29(7-9-30)20-16-12-26-28(3)19(16)24-13-25-20/h4-5,10,12-13,17H,6-9,11H2,1-3H3,(H,27,31)
InChIKeyJVEAKLZHJYLZSY-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.64
Rot. Bonds2

About N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 139008973) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID139008973
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC NameN-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCn1ncc2c(N3CCN(C(=O)NC4CC(C)(C)Oc5cc(F)ccc54)CC3)ncnc21
InChIInChI=1S/C22H26FN7O2/c1-22(2)11-17(15-5-4-14(23)10-18(15)32-22)27-21(31)30-8-6-29(7-9-30)20-16-12-26-28(3)19(16)24-13-25-20/h4-5,10,12-13,17H,6-9,11H2,1-3H3,(H,27,31)
InChIKeyJVEAKLZHJYLZSY-UHFFFAOYSA-N
XLogP2.64
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 139008973) is N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is Cn1ncc2c(N3CCN(C(=O)NC4CC(C)(C)Oc5cc(F)ccc54)CC3)ncnc21.
What is the InChIKey of N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is JVEAKLZHJYLZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-22(2)11-17(15-5-4-14(23)10-18(15)32-22)27-21(31)30-8-6-29(7-9-30)20-16-12-26-28(3)19(16)24-13-25-20/h4-5,10,12-13,17H,6-9,11H2,1-3H3,(H,27,31).
What are the key properties of N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 139008973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).